2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 250138
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: n1(c(nnn1)CSc1c(C(=O)O)cccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H12N4O2S/c20-15(21)12-8-4-5-9-13(12)22-10-14-16-17-18-19(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
• InChIKey: ZKMNYYRQCYUFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[(1-phenyl-1H-tetrazol-5-yl)methyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD07339364
• PubChem SID: 164306048
• PubChem CID: 7130697

CALCULATED PROPERTIES

• Acid pKa: 3.3975215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6928293
• LogD (pH = 7.4): -0.6207656
• Log P: 2.7827759
• Molar Refractivity: 87.0952 cm^3
• Polarizability: 32.47236 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%